Compound Detail
CHEMBL4632457
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CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL4632457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVFCXHSFQFJHHE-AWEZNQCLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
1.95
ALogP
8
HBA
3
HBD
144.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073 | IC50 | 7.57 | 7.5633 | 27.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type 1D | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant human full-length His-tagged CAMK1D expressed in bacul... | 32433887 |
| Calcium/calmodulin-dependent protein kinase type 1D | IC50 | = | 27.0 | nM | 7.57 | Biochemical CaMK1D Enzymatic Activity Assay: The following describes an ADP-Glo ... | - |
| Calcium/calmodulin-dependent protein kinase type 1D | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 ce... | 32433887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Calcium/calmodulin-dependent protein kinase type 1D | 3 |
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Tyrosine-protein kinase SYK | 1 |
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Death-associated protein kinase 1 | 1 |
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Casein kinase II subunit alpha | 1 |
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Tyrosine-protein kinase ABL1 | 1 |
| 32433887 | 10.1021/acs.jmedchem.9b01803 | Serine/threonine-protein kinase pim-1 | 1 |
Data from ChEMBL 36 via Core Engine